9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C15H26N2 — CID 113478213

IUPAC9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESC#CCC(CC)N1C2CCCC1CC(NC)C2
InChIInChI=1S/C15H26N2/c1-4-7-13(5-2)17-14-8-6-9-15(17)11-12(10-14)16-3/h1,12-16H,5-11H2,2-3H3
InChIKeyWYDUDBBIXRGQPD-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.39
Rot. Bonds4

About 9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine

9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 113478213) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID113478213
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESC#CCC(CC)N1C2CCCC1CC(NC)C2
InChIInChI=1S/C15H26N2/c1-4-7-13(5-2)17-14-8-6-9-15(17)11-12(10-14)16-3/h1,12-16H,5-11H2,2-3H3
InChIKeyWYDUDBBIXRGQPD-UHFFFAOYSA-N
XLogP2.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 113478213) is 9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is C#CCC(CC)N1C2CCCC1CC(NC)C2.
What is the InChIKey of 9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is WYDUDBBIXRGQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2/c1-4-7-13(5-2)17-14-8-6-9-15(17)11-12(10-14)16-3/h1,12-16H,5-11H2,2-3H3.
What are the key properties of 9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 234.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hex-5-yn-3-yl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 113478213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).